4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid

C20H13NO8S2 — CID 168518696

IUPAC4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)N1c1cc(S(=O)(=O)O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H13NO8S2/c22-19-15-8-4-5-9-16(15)20(23)21(19)17-12-14(30(24,25)26)10-11-18(17)29-31(27,28)13-6-2-1-3-7-13/h1-12H,(H,24,25,26)
InChIKeyWRIYILLZDGYKMT-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.50
Rot. Bonds5

About 4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid

4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid (PubChem CID 168518696) has the molecular formula C20H13NO8S2 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
PubChem CID168518696
Molecular FormulaC20H13NO8S2
Molecular Weight459.46 g/mol
Exact Mass459.01
IUPAC Name4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)N1c1cc(S(=O)(=O)O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H13NO8S2/c22-19-15-8-4-5-9-16(15)20(23)21(19)17-12-14(30(24,25)26)10-11-18(17)29-31(27,28)13-6-2-1-3-7-13/h1-12H,(H,24,25,26)
InChIKeyWRIYILLZDGYKMT-UHFFFAOYSA-N
XLogP2.50
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939
4-(benzenesulfonyloxy)-3-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
CID 168639518
3-(1,3-dioxoisoindol-2-yl)-4-methyl-5-[(3-nitrophenyl)sulfonylamino]benzenesulfonic acid
CID 168518667
[2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate
CID 23375635
[2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate
CID 7298097
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643
4-chloro-3-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 168519429
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
CID 91179025
3-iodo-4-(2-iodophenyl)sulfonyloxybenzenesulfonic acid
CID 171721682
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid (CID 168518696) is 4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid is O=C1c2ccccc2C(=O)N1c1cc(S(=O)(=O)O)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
The InChIKey is WRIYILLZDGYKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO8S2/c22-19-15-8-4-5-9-16(15)20(23)21(19)17-12-14(30(24,25)26)10-11-18(17)29-31(27,28)13-6-2-1-3-7-13/h1-12H,(H,24,25,26).
What are the key properties of 4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid has a molecular weight of 459.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 168518696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).